2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid

C23H30ClNO4S — CID 173433412

IUPAC2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC(CN1CCC2(c3ccccc3)CCCC2C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO.CH4O3S/c23-20-10-8-17(9-11-20)21(25)16-24-14-13-22(12-4-7-19(22)15-24)18-5-2-1-3-6-18;1-5(2,3)4/h1-3,5-6,8-11,19,21,25H,4,7,12-16H2;1H3,(H,2,3,4)
InChIKeyPQHLVMZVEDAXAZ-UHFFFAOYSA-N
MW452.02 g/mol
LogP4.32
Rot. Bonds4

About 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid

2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid (PubChem CID 173433412) has the molecular formula C23H30ClNO4S and a molecular weight of 452.02 g/mol. Its IUPAC name is 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid
PubChem CID173433412
Molecular FormulaC23H30ClNO4S
Molecular Weight452.02 g/mol
Exact Mass451.16
IUPAC Name2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC(CN1CCC2(c3ccccc3)CCCC2C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO.CH4O3S/c23-20-10-8-17(9-11-20)21(25)16-24-14-13-22(12-4-7-19(22)15-24)18-5-2-1-3-6-18;1-5(2,3)4/h1-3,5-6,8-11,19,21,25H,4,7,12-16H2;1H3,(H,2,3,4)
InChIKeyPQHLVMZVEDAXAZ-UHFFFAOYSA-N
XLogP4.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323266
4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323276
(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807523
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
CID 30738286
4a-phenyl-2-[3-(2-propan-2-ylphenyl)propyl]-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine;but-2-enedioic acid
CID 70547732
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 111113369
[4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-cyclopentylmethanone
CID 36882205
(4-chlorophenyl)-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methanone
CID 110902032
CID 158089024
CID 158089024

Frequently Asked Questions

What is the IUPAC name of 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid?
The IUPAC name of 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid (CID 173433412) is 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid.
What is the SMILES notation for 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid?
The canonical SMILES for 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid is CS(=O)(=O)O.OC(CN1CCC2(c3ccccc3)CCCC2C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid?
The InChIKey is PQHLVMZVEDAXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO.CH4O3S/c23-20-10-8-17(9-11-20)21(25)16-24-14-13-22(12-4-7-19(22)15-24)18-5-2-1-3-6-18;1-5(2,3)4/h1-3,5-6,8-11,19,21,25H,4,7,12-16H2;1H3,(H,2,3,4).
What are the key properties of 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid?
2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid has a molecular weight of 452.02 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid is sourced from PubChem (CID 173433412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).